methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C27H26N2O3 — CID 5467555

IUPACmethyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)C3C[C@H]1c1ccoc1
InChIInChI=1S/C27H26N2O3/c1-31-26(30)24-20(19-11-14-32-17-19)15-23-27(21-9-5-6-10-22(21)28-25(24)27)12-13-29(23)16-18-7-3-2-4-8-18/h2-11,14,17,20,23,28H,12-13,15-16H2,1H3/t20-,23?,27+/m0/s1
InChIKeyRZFYLNRGKQDPMC-JINCXVAYSA-N
MW426.52 g/mol
LogP4.83
Rot. Bonds4

About methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 5467555) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID5467555
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)C3C[C@H]1c1ccoc1
InChIInChI=1S/C27H26N2O3/c1-31-26(30)24-20(19-11-14-32-17-19)15-23-27(21-9-5-6-10-22(21)28-25(24)27)12-13-29(23)16-18-7-3-2-4-8-18/h2-11,14,17,20,23,28H,12-13,15-16H2,1H3/t20-,23?,27+/m0/s1
InChIKeyRZFYLNRGKQDPMC-JINCXVAYSA-N
XLogP4.83
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3aS,5R,11bR)-3-benzyl-5-(2-methoxyphenyl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10600294
5-O-ethyl 6-O-methyl (3aS,5S,11bR)-3-benzyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-5,6-dicarboxylate
CID 11796983
methyl (1S,11R,17R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 162899060
methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866047
methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768
methyl (1R,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
methyl (3aS,4R,11bS)-4-acetyl-3-benzyl-4-(3-methoxy-3-oxopropyl)-2,3a,5,7-tetrahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10553023
methyl (1R,11S,12E,17S)-12-ethylidene-4-(furan-3-yl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 172676953
methyl (2S,3aS,5R,11bR)-3-benzyl-2-carbamoyl-5-methyl-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 10788122
methyl (3aS,4S,11bS)-3-benzyl-4-[(2S)-3-bromo-2-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)propyl]-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 25034167

Frequently Asked Questions

What is the IUPAC name of methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 5467555) is methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN(Cc2ccccc2)C3C[C@H]1c1ccoc1.
What is the InChIKey of methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is RZFYLNRGKQDPMC-JINCXVAYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-31-26(30)24-20(19-11-14-32-17-19)15-23-27(21-9-5-6-10-22(21)28-25(24)27)12-13-29(23)16-18-7-3-2-4-8-18/h2-11,14,17,20,23,28H,12-13,15-16H2,1H3/t20-,23?,27+/m0/s1.
What are the key properties of methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,11bR)-3-benzyl-5-(furan-3-yl)-1,2,3a,4,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 5467555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).